(Z)-2,3-dimethyl-4-oxo-4-(pentan-3-ylcarbamoylamino)but-2-enoic acid

C12H20N2O4 — CID 55170037

IUPAC(Z)-2,3-dimethyl-4-oxo-4-(pentan-3-ylcarbamoylamino)but-2-enoic acid
SMILESCCC(CC)NC(=O)NC(=O)/C(C)=C(/C)C(=O)O
InChIInChI=1S/C12H20N2O4/c1-5-9(6-2)13-12(18)14-10(15)7(3)8(4)11(16)17/h9H,5-6H2,1-4H3,(H,16,17)(H2,13,14,15,18)/b8-7-
InChIKeyICYLBIWMVIGHCT-FPLPWBNLSA-N
MW256.30 g/mol
LogP1.42
Rot. Bonds5

About (Z)-2,3-dimethyl-4-oxo-4-(pentan-3-ylcarbamoylamino)but-2-enoic acid

(Z)-2,3-dimethyl-4-oxo-4-(pentan-3-ylcarbamoylamino)but-2-enoic acid (PubChem CID 55170037) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is (Z)-2,3-dimethyl-4-oxo-4-(pentan-3-ylcarbamoylamino)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2,3-dimethyl-4-oxo-4-(pentan-3-ylcarbamoylamino)but-2-enoic acid
PubChem CID55170037
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name(Z)-2,3-dimethyl-4-oxo-4-(pentan-3-ylcarbamoylamino)but-2-enoic acid
SMILESCCC(CC)NC(=O)NC(=O)/C(C)=C(/C)C(=O)O
InChIInChI=1S/C12H20N2O4/c1-5-9(6-2)13-12(18)14-10(15)7(3)8(4)11(16)17/h9H,5-6H2,1-4H3,(H,16,17)(H2,13,14,15,18)/b8-7-
InChIKeyICYLBIWMVIGHCT-FPLPWBNLSA-N
XLogP1.42
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2,3-dimethyl-4-oxo-4-(pentan-3-ylcarbamoylamino)but-2-enoic acid?
The IUPAC name of (Z)-2,3-dimethyl-4-oxo-4-(pentan-3-ylcarbamoylamino)but-2-enoic acid (CID 55170037) is (Z)-2,3-dimethyl-4-oxo-4-(pentan-3-ylcarbamoylamino)but-2-enoic acid.
What is the SMILES notation for (Z)-2,3-dimethyl-4-oxo-4-(pentan-3-ylcarbamoylamino)but-2-enoic acid?
The canonical SMILES for (Z)-2,3-dimethyl-4-oxo-4-(pentan-3-ylcarbamoylamino)but-2-enoic acid is CCC(CC)NC(=O)NC(=O)/C(C)=C(/C)C(=O)O.
What is the InChIKey of (Z)-2,3-dimethyl-4-oxo-4-(pentan-3-ylcarbamoylamino)but-2-enoic acid?
The InChIKey is ICYLBIWMVIGHCT-FPLPWBNLSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-5-9(6-2)13-12(18)14-10(15)7(3)8(4)11(16)17/h9H,5-6H2,1-4H3,(H,16,17)(H2,13,14,15,18)/b8-7-.
What are the key properties of (Z)-2,3-dimethyl-4-oxo-4-(pentan-3-ylcarbamoylamino)but-2-enoic acid?
(Z)-2,3-dimethyl-4-oxo-4-(pentan-3-ylcarbamoylamino)but-2-enoic acid has a molecular weight of 256.30 g/mol, XLogP of 1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,3-dimethyl-4-oxo-4-(pentan-3-ylcarbamoylamino)but-2-enoic acid is sourced from PubChem (CID 55170037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).